3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide

C18H19ClF2N2O3S — CID 51963341

IUPAC3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESC[C@H]1CN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2F)C[C@H](C)O1
InChIInChI=1S/C18H19ClF2N2O3S/c1-11-9-23(10-12(2)26-11)18-6-3-13(7-17(18)21)22-27(24,25)14-4-5-16(20)15(19)8-14/h3-8,11-12,22H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyBREJORDVNZMRDB-RYUDHWBXSA-N
MW416.88 g/mol
LogP4.03
Rot. Bonds4

About 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 51963341) has the molecular formula C18H19ClF2N2O3S and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
PubChem CID51963341
Molecular FormulaC18H19ClF2N2O3S
Molecular Weight416.88 g/mol
Exact Mass416.08
IUPAC Name3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESC[C@H]1CN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2F)C[C@H](C)O1
InChIInChI=1S/C18H19ClF2N2O3S/c1-11-9-23(10-12(2)26-11)18-6-3-13(7-17(18)21)22-27(24,25)14-4-5-16(20)15(19)8-14/h3-8,11-12,22H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyBREJORDVNZMRDB-RYUDHWBXSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide (CID 51963341) is 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide is C[C@H]1CN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2F)C[C@H](C)O1.
What is the InChIKey of 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The InChIKey is BREJORDVNZMRDB-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19ClF2N2O3S/c1-11-9-23(10-12(2)26-11)18-6-3-13(7-17(18)21)22-27(24,25)14-4-5-16(20)15(19)8-14/h3-8,11-12,22H,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 416.88 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 51963341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).